First-principles study of magnetic ordering of an Al infinite single-row atomic wire

In this paper we present a detailed analysis of the atomic and spin-electronic structure of an Al infinite single-row atomic wire (Al-ISAW). Our work is based on ab initio self-consistent field calculations within the local density approximation, and we predict structural transformations during elongation using the norm-conserving (NC) and projector augmented-wave (PAW) pseudopotentials. The results obtained by the NC pseudopotential are in good agreement with those obtained by the PAW pseudopotential. We confirm that the Al-ISAW shows a metal-insulator transition and fractures when elongated beyond the equilibrium length. Then, a wire with antiferromagnetic ordering is found to be the lowest energetically. We find that the magnitude of spin polarization in the vicinity of nuclei is marginal and does not play an important role in the Peierls instability. The present results show that the NC pseudopotential can give an accurate physical picture of the atomic and spin-electronic structures of the Al-ISAW.